N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-(3,3,3-trifluoropropyl)piperidin-4-amine

C16H29F3N2O — CID 97347162

IUPACN-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-(3,3,3-trifluoropropyl)piperidin-4-amine
SMILESCO[C@@]1(C)C[C@@H](NC2CCN(CCC(F)(F)F)CC2)C1(C)C
InChIInChI=1S/C16H29F3N2O/c1-14(2)13(11-15(14,3)22-4)20-12-5-8-21(9-6-12)10-7-16(17,18)19/h12-13,20H,5-11H2,1-4H3/t13-,15+/m1/s1
InChIKeyRNYRMBAMRMJLRG-HIFRSBDPSA-N
MW322.42 g/mol
LogP3.20
Rot. Bonds5

About N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-(3,3,3-trifluoropropyl)piperidin-4-amine

N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-(3,3,3-trifluoropropyl)piperidin-4-amine (PubChem CID 97347162) has the molecular formula C16H29F3N2O and a molecular weight of 322.42 g/mol. Its IUPAC name is N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-(3,3,3-trifluoropropyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-(3,3,3-trifluoropropyl)piperidin-4-amine
PubChem CID97347162
Molecular FormulaC16H29F3N2O
Molecular Weight322.42 g/mol
Exact Mass322.22
IUPAC NameN-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-(3,3,3-trifluoropropyl)piperidin-4-amine
SMILESCO[C@@]1(C)C[C@@H](NC2CCN(CCC(F)(F)F)CC2)C1(C)C
InChIInChI=1S/C16H29F3N2O/c1-14(2)13(11-15(14,3)22-4)20-12-5-8-21(9-6-12)10-7-16(17,18)19/h12-13,20H,5-11H2,1-4H3/t13-,15+/m1/s1
InChIKeyRNYRMBAMRMJLRG-HIFRSBDPSA-N
XLogP3.20
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-(3,3,3-trifluoropropyl)piperidin-4-amine?
The IUPAC name of N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-(3,3,3-trifluoropropyl)piperidin-4-amine (CID 97347162) is N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-(3,3,3-trifluoropropyl)piperidin-4-amine.
What is the SMILES notation for N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-(3,3,3-trifluoropropyl)piperidin-4-amine?
The canonical SMILES for N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-(3,3,3-trifluoropropyl)piperidin-4-amine is CO[C@@]1(C)C[C@@H](NC2CCN(CCC(F)(F)F)CC2)C1(C)C.
What is the InChIKey of N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-(3,3,3-trifluoropropyl)piperidin-4-amine?
The InChIKey is RNYRMBAMRMJLRG-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H29F3N2O/c1-14(2)13(11-15(14,3)22-4)20-12-5-8-21(9-6-12)10-7-16(17,18)19/h12-13,20H,5-11H2,1-4H3/t13-,15+/m1/s1.
What are the key properties of N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-(3,3,3-trifluoropropyl)piperidin-4-amine?
N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-(3,3,3-trifluoropropyl)piperidin-4-amine has a molecular weight of 322.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-(3,3,3-trifluoropropyl)piperidin-4-amine is sourced from PubChem (CID 97347162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).